(3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C14H18F3NO4S — CID 99703425

IUPAC(3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCOCCS(=O)(=O)N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO4S/c1-22-5-6-23(20,21)18-9-12(19)8-13(18)10-3-2-4-11(7-10)14(15,16)17/h2-4,7,12-13,19H,5-6,8-9H2,1H3/t12-,13-/m1/s1
InChIKeyQDNRGLSVAQTLSG-CHWSQXEVSA-N
MW353.36 g/mol
LogP1.79
Rot. Bonds5

About (3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 99703425) has the molecular formula C14H18F3NO4S and a molecular weight of 353.36 g/mol. Its IUPAC name is (3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID99703425
Molecular FormulaC14H18F3NO4S
Molecular Weight353.36 g/mol
Exact Mass353.09
IUPAC Name(3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCOCCS(=O)(=O)N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO4S/c1-22-5-6-23(20,21)18-9-12(19)8-13(18)10-3-2-4-11(7-10)14(15,16)17/h2-4,7,12-13,19H,5-6,8-9H2,1H3/t12-,13-/m1/s1
InChIKeyQDNRGLSVAQTLSG-CHWSQXEVSA-N
XLogP1.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 99703425) is (3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is COCCS(=O)(=O)N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is QDNRGLSVAQTLSG-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18F3NO4S/c1-22-5-6-23(20,21)18-9-12(19)8-13(18)10-3-2-4-11(7-10)14(15,16)17/h2-4,7,12-13,19H,5-6,8-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 353.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 99703425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).